Project

Atomically thin 2D materials for solar light harvesting

Publisher

Supervisor

Location

Greater Copenhagen area

Hybrid organic-inorganic perovskites such as the MAPbI3 (MA: methylammonia) have the potential to revolutionize the photovoltaics industry with their cost effectiveness and record high power conversion efficiencies (PCE) above 20%. However, current perovskite materials degrade over time when exposed to moisture and/or under continuous light illumination severely limiting their long term stability. Recently, it has been experimentally shown that two-dimensional (2D) forms of the hybrid perovskites (see figure) have improved stability, as compared to the hitherto investigated bulk structures, because the inorganic layers responsible for the light absorption are protected on both sides by the hydrophobic organic molecules. This makes the 2D hybrid perovskites extremely promising candidate materials for high-efficiency and ultra thin solar cells. The 2D perovskites represents one of the most recently discovered members of the class of atomically thin 2D materials, which began with the exfoliation of graphene, and today contains numerous compounds with diverse properties.  


This project will use quantum mechanical simulations based mainly on density functional theory (DFT) to calculate the electronic  and optical properties of the 2D hybrid perovskites and eventually to design completely new types of 2D perovskites with improved properties. Specifically, it will be investigated whether it is possible to tune the band gap and optical absorption spectrum, by varying the organic molecule using ideas from organic chemistry where it is well known that the energy levels of molecular complexes can be shifted up/down in energy by adding side groups with donating/accepting character. This idea will be used to design new hybrid perovskites with optimal band gaps tuned to match the solar spectrum. 

The project is well connected to ongoing research activities both within CAMD and at the Center for Nanostructured Graphene (CNG); you will thus be part of a larger team of researchers working on 2D materials and electronic structure theory. The data produced and results obtained in the course of the project will also be beneficial for the 2D Materials Database developed and maintained at CAMD.     

Requirements

Knowledge of quantum mechanics

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Contact

Company / Organization

DTU Fysik

Name

Kristian Sommer Thygesen

Position

Professor

Mail

thygesen@fysik.dtu.dk

Supervisor info

BSc in Physics and Nanotechnology

Supervisor

Kristian Sommer Thygesen

ECTS credits

5 - 30

Type

BSc project, MSc thesis, Special course

MSc in Physics and Nanotechnology

Supervisor

Kristian Sommer Thygesen

ECTS credits

5 - 30

Type

BSc project, MSc thesis, Special course

MSc in Sustainable Energy

Supervisor

Kristian Sommer Thygesen

ECTS credits

5 - 30

Type

BSc project, MSc thesis, Special course

Msc in Earth and Space Physics and Engineering

Supervisor

Kristian Sommer Thygesen

ECTS credits

5 - 30

Type

BSc project, MSc thesis, Special course

MSc in Electrical Engineering

Supervisor

Kristian Sommer Thygesen

ECTS credits

5 - 30

Type

BSc project, MSc thesis, Special course

MSc in Engineering, Photonics Engineering

Supervisor

Kristian Sommer Thygesen

ECTS credits

5 - 30

Type

BSc project, MSc thesis, Special course

Technical University of Denmark

For almost two centuries DTU, Technical University of Denmark, has been dedicated to fulfilling the vision of H.C. Ørsted – the father of electromagnetism – who founded the university in 1829 to develop and create value using the natural sciences and the technical sciences to benefit society.


Today, DTU is ranked as one of the foremost technical universities in Europe, continues to set new records in the number of publications, and persistently increases and develops our partnerships with industry, and assignments accomplished by DTU’s public sector consultancy.

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Anker Engelunds Vej 1
Bygning 101A
2800 Kgs. Lyngby

Denmark



Tlf. (+45) 45 25 25 25

CVR-nr. 30 06 09 46

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